2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate

C14H17Cl2NO3 — CID 14425549

IUPAC2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-10(18)7-14(19)20-6-5-17(2)9-11-3-4-12(15)8-13(11)16/h3-4,8H,5-7,9H2,1-2H3
InChIKeyUUEDYPUUJKVNMW-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.95
Rot. Bonds7

About 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate

2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate (PubChem CID 14425549) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
PubChem CID14425549
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-10(18)7-14(19)20-6-5-17(2)9-11-3-4-12(15)8-13(11)16/h3-4,8H,5-7,9H2,1-2H3
InChIKeyUUEDYPUUJKVNMW-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate (CID 14425549) is 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN(C)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The InChIKey is UUEDYPUUJKVNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-10(18)7-14(19)20-6-5-17(2)9-11-3-4-12(15)8-13(11)16/h3-4,8H,5-7,9H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate has a molecular weight of 318.20 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate is sourced from PubChem (CID 14425549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).